methyl 4-(4-fluorophenyl)pyrrolidine-3-carboxylate

• ChemBase ID: 812064
• Molecular Formular: C12H14FNO2
• Molecular Mass: 223.2434632
• Monoisotopic Mass: 223.10085691
• SMILES: N1CC(C(C1)c1ccc(cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)C1CNCC1c1ccc(cc1)F
• InChI: InChI=1S/C12H14FNO2/c1-16-12(15)11-7-14-6-10(11)8-2-4-9(13)5-3-8/h2-5,10-11,14H,6-7H2,1H3
• InChIKey: REBCUOWHHZXWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-fluorophenyl)pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 4-(4-fluorophenyl)pyrrolidine-3-carboxylate
• Synonyms: TRANS-METHYL 4-(4-FLUOROPHENYL)PYRROLIDINE-3-CARBOXYLATE

Database IDs

• CAS Number: 939758-13-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8298398
• LogD (pH = 7.4): -1.0000271
• Log P: 1.3789438
• Molar Refractivity: 57.8724 cm^3
• Polarizability: 22.618753 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%